6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one

C21H23ClN2O2 — CID 129087816

IUPAC6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
SMILESCOc1ccc(CN2C(=O)c3c(cc(Cl)nc3C)C23CCCCC3)cc1
InChIInChI=1S/C21H23ClN2O2/c1-14-19-17(12-18(22)23-14)21(10-4-3-5-11-21)24(20(19)25)13-15-6-8-16(26-2)9-7-15/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyCJDGABARHLYQHS-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.87
Rot. Bonds3

About 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one

6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one (PubChem CID 129087816) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one.

Molecular Properties

Compound Name6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
PubChem CID129087816
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
SMILESCOc1ccc(CN2C(=O)c3c(cc(Cl)nc3C)C23CCCCC3)cc1
InChIInChI=1S/C21H23ClN2O2/c1-14-19-17(12-18(22)23-14)21(10-4-3-5-11-21)24(20(19)25)13-15-6-8-16(26-2)9-7-15/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyCJDGABARHLYQHS-UHFFFAOYSA-N
XLogP4.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087039
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 150086928
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087811
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928352
[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071411
2-chloro-6-[(4-methoxyphenyl)methyl]-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129071703
N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 129071416
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
1-[(4-methoxyphenyl)methyl]-1,7-diazaspiro[3.4]octane-2,8-dione
CID 53474889

Frequently Asked Questions

What is the IUPAC name of 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one?
The IUPAC name of 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one (CID 129087816) is 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one.
What is the SMILES notation for 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one?
The canonical SMILES for 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one is COc1ccc(CN2C(=O)c3c(cc(Cl)nc3C)C23CCCCC3)cc1.
What is the InChIKey of 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one?
The InChIKey is CJDGABARHLYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-14-19-17(12-18(22)23-14)21(10-4-3-5-11-21)24(20(19)25)13-15-6-8-16(26-2)9-7-15/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one?
6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one has a molecular weight of 370.88 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one is sourced from PubChem (CID 129087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).